trimethyl[3-(2-methylprop-2-enamido)propyl]azanium chloride

• ChemBase ID: 150494
• Molecular Formular: C10H21ClN2O
• Molecular Mass: 220.73954
• Monoisotopic Mass: 220.13424098
• SMILES: CC(=C)C(=O)NCCC[N+](C)(C)C.[Cl-]
• Canonical SMILES: CC(=C)C(=O)NCCC[N+](C)(C)C.[Cl-]
• InChI: InChI=1S/C10H20N2O.ClH/c1-9(2)10(13)11-7-6-8-12(3,4)5;/h1,6-8H2,2-5H3;1H
• InChIKey: UZNHKBFIBYXPDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: trimethyl[3-(2-methylprop-2-enamido)propyl]azanium chloride
• IUPAC Traditional name: trimethyl[3-(2-methylprop-2-enamido)propyl]azanium chloride
• Synonyms: Acrylamido buffer solution pK >=12.0; [3-(Methacryloylamino)propyl]trimethylammonium chloride solution; 3-Methacrylamido-N,N,N-trimethylpropan-1-aminium chloride; 丙烯酰胺缓冲溶液 pK≥12.0; N,N,N-三甲基-3-(2-甲基烯丙酰氨基)-1-氯化丙铵 溶液

Database IDs

• CAS Number: 51410-72-1
• MDL Number: MFCD00011812
• PubChem SID: 162244655; 24856949
• PubChem CID: 106428

CALCULATED PROPERTIES

• Acid pKa: 15.9710455
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -3.738502
• LogD (pH = 7.4): -3.738501
• Log P: -3.738501
• Molar Refractivity: 67.1655 cm^3
• Polarizability: 21.57822 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.053 g/mL at 25 °C
• Refractive Index: n20/D 1.43

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95+%
• Concentration: 50 wt. % in H2O
• Contains: 600 ppm monomethyl ether hydroquinone as inhibitor
• Linear Formula: H2C=C(CH3)CONH(CH2)3N(CH3)3Cl

DETAILS

Sigma Aldrich - 280658

Packaging
500 mL in poly bottle